Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


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Molecular Formula: C7H12N2O3

Natural Isotopic Abundance Mass: 172.18178

Mono-Isotopic Molecular Masses:

  • C12N14: 172.0847922619
  • C13N14: 179.1082761265
  • C12N15: 174.0788620483
  • C13N15: 181.1023459129

InChI string: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1

PubChem Compound (CID): 79101
CAS Registry number: 704-15-4
Sigma-Aldrich: G3002_SIGMA
ChemIDplus: 000704154
EINECS: 211-880-2
ChemDB: 6670753
NIST Chemistry WebBook: 907609342
MMCD: cq_10761
MDL: MFCD00020840

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,